PMN
  Mrv0541 02241214042D          

 35 39  0  0  0  0            999 V2000
    2.8188    0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -0.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -2.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -2.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -0.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -0.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    0.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -1.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -0.0666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1086    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    1.4554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1973    0.5744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0027    0.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3118    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6104    2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    1.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6516    1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -1.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -2.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    0.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -0.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    2.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  2  0  0  0  0
  4 30  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  1  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  6  0  0  0
 18 19  1  0  0  0  0
 18 34  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08407

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)NC2=C(O)C(=CC=C2O)C(O)=O)[C@]31[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1

> <INCHI_KEY>
InChIKey=CSOMAHTTWTVBFL-OFBLZTNGSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.66997635996199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
441.178752223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27NO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanamido}-2,4-dihydroxybenzoic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.2362086423333336

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
441.4737

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.149922452000974

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9567831906943858

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3995074083452637

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
116.81049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
platensimycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08407

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PLATENSIMYCIN

$$$$